Chemical ID: 4689804

c1cc2c(c(c1)C(F)(F)F)ncc(c2Sc3ccc(cc3)Cl)C(=O)O
Chemical ID:
4689804
Name [?]:
4-(4-chlorophenyl)sulfanyl-8-(trifluoromethyl)quinoline-3-carboxylic acid
SMILES [?]:
c1cc2c(c(c1)C(F)(F)F)ncc(c2Sc3ccc(cc3)Cl)C(=O)O
InChi [?]:
InChI=1/C17H9ClF3NO2S/c18-9-4-6-10(7-5-9)25-15-11-2-1-3-13(17(19,20)21)14(11)22-8-12(15)16(23)24/h1-8H,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,2,6,18,20,17,21,12,19,16,3,13,5,4,14,23,7,22,8,9,10,11,24,25,15/E:(4,5)(6,7)(19,20,21)(23,24)/rA:25nCCCCCCCFFFNCCCSCCCCCCClCOO/rB:s1;d2;s3;d4;d1s5;s5;s7;s7;s7;s4;d11;s12;s3d13;s14;s15;s16;d17;s18;d19;d16s20;s19;s13;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H9ClF3NO2S
All Atoms:25
Heavy Atoms:25
Chiral Atoms:0
ZAP Information [?]
Total:9.7741
Area:516.215
Solvation:-3.13126
Coulombic:-52.883
Bond Count [?]
All:27
Single:18
Double:9
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:383.773
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:5.48
LogP (Chemaxon):5.56

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